4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-pyridin-2-ylbenzamide;4-[6-amino-9-[3-[methyl(prop-2-enoyl)amino]phenyl]-8-oxopurin-7-yl]-N-pyridin-2-ylbenzamide;(E)-N-[3-[6-amino-8-oxo-7-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide

C89H80F3N25O9 — CID 159887016

IUPAC4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-pyridin-2-ylbenzamide;4-[6-amino-9-[3-[methyl(prop-2-enoyl)amino]phenyl]-8-oxopurin-7-yl]-N-pyridin-2-ylbenzamide;(E)-N-[3-[6-amino-8-oxo-7-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide
SMILESC=CC(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)ncnc32)c1.CN(C)C/C=C/C(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)Cc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)c1.CN(C)C/C=C/C(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)ncnc32)c1
InChIInChI=1S/C32H29F3N8O3.C30H29N9O3.C27H22N8O3/c1-40(2)15-5-8-27(45)41(3)24-6-4-7-25(18-24)43-30-28(29(36)38-19-39-30)42(31(43)46)23-11-9-20(10-12-23)26(44)17-22-16-21(13-14-37-22)32(33,34)35;1-36(2)17-7-11-25(40)37(3)22-8-6-9-23(18-22)39-28-26(27(31)33-19-34-28)38(30(39)42)21-14-12-20(13-15-21)29(41)35-24-10-4-5-16-32-24;1-3-22(36)33(2)19-7-6-8-20(15-19)35-25-23(24(28)30-16-31-25)34(27(35)38)18-12-10-17(11-13-18)26(37)32-21-9-4-5-14-29-21/h4-14,16,18-19H,15,17H2,1-3H3,(H2,36,38,39);4-16,18-19H,17H2,1-3H3,(H2,31,33,34)(H,32,35,41);3-16H,1H2,2H3,(H2,28,30,31)(H,29,32,37)/b8-5+;11-7+;
InChIKeyNUGMOPKCIFTLAN-ULHMPLLOSA-N
MW1700.78 g/mol
LogP9.90
Rot. Bonds23

About 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-pyridin-2-ylbenzamide;4-[6-amino-9-[3-[methyl(prop-2-enoyl)amino]phenyl]-8-oxopurin-7-yl]-N-pyridin-2-ylbenzamide;(E)-N-[3-[6-amino-8-oxo-7-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide

4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-pyridin-2-ylbenzamide;4-[6-amino-9-[3-[methyl(prop-2-enoyl)amino]phenyl]-8-oxopurin-7-yl]-N-pyridin-2-ylbenzamide;(E)-N-[3-[6-amino-8-oxo-7-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide (PubChem CID 159887016) has the molecular formula C89H80F3N25O9 and a molecular weight of 1700.78 g/mol. Its IUPAC name is 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-pyridin-2-ylbenzamide;4-[6-amino-9-[3-[methyl(prop-2-enoyl)amino]phenyl]-8-oxopurin-7-yl]-N-pyridin-2-ylbenzamide;(E)-N-[3-[6-amino-8-oxo-7-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide.

Molecular Properties

Compound Name4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-pyridin-2-ylbenzamide;4-[6-amino-9-[3-[methyl(prop-2-enoyl)amino]phenyl]-8-oxopurin-7-yl]-N-pyridin-2-ylbenzamide;(E)-N-[3-[6-amino-8-oxo-7-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide
PubChem CID159887016
Molecular FormulaC89H80F3N25O9
Molecular Weight1700.78 g/mol
Exact Mass1699.65
IUPAC Name4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-pyridin-2-ylbenzamide;4-[6-amino-9-[3-[methyl(prop-2-enoyl)amino]phenyl]-8-oxopurin-7-yl]-N-pyridin-2-ylbenzamide;(E)-N-[3-[6-amino-8-oxo-7-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide
SMILESC=CC(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)ncnc32)c1.CN(C)C/C=C/C(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)Cc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)c1.CN(C)C/C=C/C(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)ncnc32)c1
InChIInChI=1S/C32H29F3N8O3.C30H29N9O3.C27H22N8O3/c1-40(2)15-5-8-27(45)41(3)24-6-4-7-25(18-24)43-30-28(29(36)38-19-39-30)42(31(43)46)23-11-9-20(10-12-23)26(44)17-22-16-21(13-14-37-22)32(33,34)35;1-36(2)17-7-11-25(40)37(3)22-8-6-9-23(18-22)39-28-26(27(31)33-19-34-28)38(30(39)42)21-14-12-20(13-15-21)29(41)35-24-10-4-5-16-32-24;1-3-22(36)33(2)19-7-6-8-20(15-19)35-25-23(24(28)30-16-31-25)34(27(35)38)18-12-10-17(11-13-18)26(37)32-21-9-4-5-14-29-21/h4-14,16,18-19H,15,17H2,1-3H3,(H2,36,38,39);4-16,18-19H,17H2,1-3H3,(H2,31,33,34)(H,32,35,41);3-16H,1H2,2H3,(H2,28,30,31)(H,29,32,37)/b8-5+;11-7+;
InChIKeyNUGMOPKCIFTLAN-ULHMPLLOSA-N
XLogP9.90
TPSA417.54 Ų
H-Bond Donors5
H-Bond Acceptors29
Rotatable Bonds23
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001700.78
LogP ≤ 59.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-pyridin-2-ylbenzamide;4-[6-amino-9-[3-[methyl(prop-2-enoyl)amino]phenyl]-8-oxopurin-7-yl]-N-pyridin-2-ylbenzamide;(E)-N-[3-[6-amino-8-oxo-7-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide with MolForge

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Related Compounds

N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-4-pyrrol-1-yl-3-(trifluoromethyl)benzamide
CID 145964145
N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzamide
CID 145964598
US9718828, Example, 243
CID 71223069
US9718828, Example, 348
CID 71226759
(E)-4-(6-amino-9-(3-(4-(dimethylamino)-N-methylbut-2-enamido)phenyl)-8-oxo-8,9-dihydro-7H-purin-7-yl)-N-(5-fluoro-4-methylpyridin-2-yl)benzamide
CID 86764300
(E)-4-(6-amino-9-(3-(4-(dimethylamino)-N-methylbut-2-enamido)phenyl)-8-oxo-8,9-dihydro-7H-purin-7-yl)-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 86764302
(E)-4-(6-amino-9-(3-(4-(dimethylamino)-N-methylbut-2-enamido)phenyl)-8-oxo-8,9-dihydro-7H-purin-7-yl)-N-(5-fluoropyridin-2-yl)benzamide
CID 86764407
(E)-4-(6-amino-9-(3-(4-(dimethylamino)-N-methylbut-2-enamido)phenyl)-8-oxo-8,9-dihydro-7H-purin-7-yl)-N-(5-fluoropyridin-3-yl)benzamide
CID 86764408
(E)-4-(6-amino-9-(3-(4-(dimethylamino)-N-methylbut-2-enamido)phenyl)-8-oxo-8,9-dihydro-7H-purin-7-yl)-N-(3-fluoropyridin-2-yl)benzamide
CID 86764518
US10793576, Example 52
CID 146176989
US10793576, Example 54
CID 146176990
US10793576, Example 55
CID 146176991

Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-pyridin-2-ylbenzamide;4-[6-amino-9-[3-[methyl(prop-2-enoyl)amino]phenyl]-8-oxopurin-7-yl]-N-pyridin-2-ylbenzamide;(E)-N-[3-[6-amino-8-oxo-7-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide?
The IUPAC name of 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-pyridin-2-ylbenzamide;4-[6-amino-9-[3-[methyl(prop-2-enoyl)amino]phenyl]-8-oxopurin-7-yl]-N-pyridin-2-ylbenzamide;(E)-N-[3-[6-amino-8-oxo-7-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide (CID 159887016) is 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-pyridin-2-ylbenzamide;4-[6-amino-9-[3-[methyl(prop-2-enoyl)amino]phenyl]-8-oxopurin-7-yl]-N-pyridin-2-ylbenzamide;(E)-N-[3-[6-amino-8-oxo-7-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide.
What is the SMILES notation for 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-pyridin-2-ylbenzamide;4-[6-amino-9-[3-[methyl(prop-2-enoyl)amino]phenyl]-8-oxopurin-7-yl]-N-pyridin-2-ylbenzamide;(E)-N-[3-[6-amino-8-oxo-7-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide?
The canonical SMILES for 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-pyridin-2-ylbenzamide;4-[6-amino-9-[3-[methyl(prop-2-enoyl)amino]phenyl]-8-oxopurin-7-yl]-N-pyridin-2-ylbenzamide;(E)-N-[3-[6-amino-8-oxo-7-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide is C=CC(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)ncnc32)c1.CN(C)C/C=C/C(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)Cc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)c1.CN(C)C/C=C/C(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)ncnc32)c1.
What is the InChIKey of 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-pyridin-2-ylbenzamide;4-[6-amino-9-[3-[methyl(prop-2-enoyl)amino]phenyl]-8-oxopurin-7-yl]-N-pyridin-2-ylbenzamide;(E)-N-[3-[6-amino-8-oxo-7-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide?
The InChIKey is NUGMOPKCIFTLAN-ULHMPLLOSA-N. The full InChI is InChI=1S/C32H29F3N8O3.C30H29N9O3.C27H22N8O3/c1-40(2)15-5-8-27(45)41(3)24-6-4-7-25(18-24)43-30-28(29(36)38-19-39-30)42(31(43)46)23-11-9-20(10-12-23)26(44)17-22-16-21(13-14-37-22)32(33,34)35;1-36(2)17-7-11-25(40)37(3)22-8-6-9-23(18-22)39-28-26(27(31)33-19-34-28)38(30(39)42)21-14-12-20(13-15-21)29(41)35-24-10-4-5-16-32-24;1-3-22(36)33(2)19-7-6-8-20(15-19)35-25-23(24(28)30-16-31-25)34(27(35)38)18-12-10-17(11-13-18)26(37)32-21-9-4-5-14-29-21/h4-14,16,18-19H,15,17H2,1-3H3,(H2,36,38,39);4-16,18-19H,17H2,1-3H3,(H2,31,33,34)(H,32,35,41);3-16H,1H2,2H3,(H2,28,30,31)(H,29,32,37)/b8-5+;11-7+;.
What are the key properties of 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-pyridin-2-ylbenzamide;4-[6-amino-9-[3-[methyl(prop-2-enoyl)amino]phenyl]-8-oxopurin-7-yl]-N-pyridin-2-ylbenzamide;(E)-N-[3-[6-amino-8-oxo-7-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide?
4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-pyridin-2-ylbenzamide;4-[6-amino-9-[3-[methyl(prop-2-enoyl)amino]phenyl]-8-oxopurin-7-yl]-N-pyridin-2-ylbenzamide;(E)-N-[3-[6-amino-8-oxo-7-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide has a molecular weight of 1700.78 g/mol, XLogP of 9.90, 23 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-pyridin-2-ylbenzamide;4-[6-amino-9-[3-[methyl(prop-2-enoyl)amino]phenyl]-8-oxopurin-7-yl]-N-pyridin-2-ylbenzamide;(E)-N-[3-[6-amino-8-oxo-7-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide is sourced from PubChem (CID 159887016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).